Hydrogen bonds play integral roles in biological structure, function, and conformational
dynamics and are fundamental to life as it has evolved on Earth. However, our …

Low-barrier hydrogen bonds (LBHBs) are a special type of short hydrogen bond (HB) that is
characterized by the equal sharing of a hydrogen atom. The existence and catalytic role of …

INTRODUCTION Over billions of years, organisms and their enzymes have been evolving
and adapting in response to selection pressures from their environments. In particular …

We report the effect of conformational dynamics on the fluctuations of electric fields in the
active site of the enzyme ketosteroid isomerase (KSI). While KSI is considered to be a rigid …

Abstract The disease, COVID-19, is caused by the severe acute respiratory coronavirus 2
(SARS-CoV-2) for which there is currently no treatment. The SARS-CoV-2 main protease (M …

Decades of structure-function studies have established our current extensive understanding
of enzymes. However, traditional structural models are snapshots of broader conformational …

Recent results indicate a halogen bond donor is strengthened through direct interaction with
a hydrogen bond to the electron-rich belt of the halogen. Here, this Hydrogen Bond …

How enzymes achieve their enormous rate enhancements remains a central question in
biology, and our understanding to date has impacted drug development, influenced enzyme …

Accurate predictions from models based on physical principles are the ultimate metric of our
biophysical understanding. Although there has been stunning progress toward structure …

The three-dimensional architecture of biomolecules often creates specialized structural
elements, notably short hydrogen bonds that have donor–acceptor separations below 2.7 Å …